machine-learning-potential

There are 8 repositories under machine-learning-potential topic.

brucefan1983/GPUMD
Graphics Processing Units Molecular Dynamics
Language:Cuda436 27 176114
dralgroup/mlatom
AI-enhanced computational chemistry
Language:Python43 2 17
hsulab/accelerate-metadynamics
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
Language:Python11 2 02
wiederm/endstate_correction
Endstate corrections from MM to QML potential
Language:Python10 5 111
chazeon/dpgen-snakemake
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
Language:Python4 4 0
nikitafedik/ml_tps_si
Collection of tools/codes/data used in the article 10.26434/chemrxiv-2024-8w526
Language:Python1
AyeshaUlde/CH5650-Term-Project
Code for term project of Molecular Data Science & Informatics (CH5650) course taken at IIT Madras during Jan-May 2022
Language:Jupyter Notebook0 1 00
fernandezfran/MLPotentials
Machine learning interatomic potentials and their application to lithium batteries (seminar talk in Spanish).
Language:TeX0 1 00